[QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

[Paolo Giannozzi]

On Tue, Mar 19, 2019 at 3:51 PM Pacome NGUIMEYA <pacome.nguimeya at gmail.com>
wrote:

Dear Paolo,
> I tried 9 9 9 1 1 1 and 9 9 9 0 0 0 but I still got the same error
> message.
>

I did the same and it works for me

Paolo

I moved back to QE-6.1 and I was able to calculate the DOS. I ran the
> SCF calculation first, followed by the NSCF calculation (with smearing,
> degauss value and shifted k-points 9 9 1) afterward I ran the program
> dos.x and I plotted the DOS.
> I did not get any error messages, everything worked.
> The k-points 9 9 1 that I am using were obtained after the convergence
> test was achieved. They are k-points at which the total energy of the
> system was the lowest. So, I think the NSCF calculation with the
> tetahedra method should have worked with that k-points grid.
>
> Thank you Paolo, Oleksandr and Pietro for your assitance
>
> Regards - Pacome
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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